============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 5 0.840 -1.068 -3.026 6.672 -99.200 -91.000 TYR 14 0.840 -0.232 -1.725 -5.832 -99.200 -91.000 HIS 15 0.900 -5.161 -8.092 -4.195 -99.200 -91.000 PHE 17 1.000 2.571 -10.645 -7.007 -99.200 -91.000 HIS 36 0.900 8.780 -4.150 6.542 -99.200 -91.000 PHE 39 1.000 -5.503 -10.413 4.676 -99.200 -91.000 HIS 43 0.900 -9.609 -1.719 1.937 -99.200 -91.000 TRP 48 1.040 4.772 -1.691 6.049 -99.200 -91.000 TRP6 48 1.020 3.267 -0.878 7.684 -99.200 -91.000 HIS 66 0.900 -9.810 3.404 -7.482 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fh3A17 VAL 1 HA -0.02 -0.10 0.23 -0.75 4.13 3.49 1fh3A17 VAL 1 HB -0.03 0.05 0.03 -0.04 2.12 2.13 1fh3A17 VAL 1 HG13 -0.01 -0.02 -0.12 -0.04 0.97 0.77 1fh3A17 VAL 1 HG23 -0.01 -0.03 -0.10 -0.04 0.95 0.77 1fh3A17 ARG 2 H -0.05 0.65 0.25 -0.55 8.46 8.75 1fh3A17 ARG 2 HA -0.05 0.18 0.81 -0.75 4.34 4.53 1fh3A17 ARG 2 HB2 -0.09 0.04 0.10 -0.04 1.90 1.90 1fh3A17 ARG 2 HB3 -0.05 0.02 0.00 -0.04 1.80 1.72 1fh3A17 ARG 2 HG2 -0.11 -0.13 -0.32 -0.04 1.67 1.07 1fh3A17 ARG 2 HG3 -0.12 -0.04 -0.27 -0.04 1.67 1.20 1fh3A17 ARG 2 HD2 -0.05 -0.11 -0.29 -0.04 3.22 2.73 1fh3A17 ARG 2 HD3 -0.06 0.08 -0.27 -0.04 3.22 2.93 1fh3A17 ASP 3 H -0.12 0.64 0.30 -0.55 8.40 8.67 1fh3A17 ASP 3 HA -0.26 0.07 0.61 -0.75 4.63 4.30 1fh3A17 ASP 3 HB2 -0.02 -0.00 0.07 -0.04 2.71 2.72 1fh3A17 ASP 3 HB3 -0.08 0.06 0.18 -0.04 2.70 2.82 1fh3A17 GLY 4 H -1.05 0.77 0.30 -0.55 8.43 7.90 1fh3A17 GLY 4 HA2 -0.60 0.08 0.44 -0.51 4.01 3.43 1fh3A17 GLY 4 HA3 -0.39 0.10 0.22 -0.51 4.01 3.43 1fh3A17 TYR 5 H -0.06 0.20 0.17 -0.55 8.29 8.05 1fh3A17 TYR 5 HA 0.00 0.09 0.91 -0.75 4.56 4.80 1fh3A17 TYR 5 HB2 -0.03 -0.04 0.12 -0.04 3.06 3.08 1fh3A17 TYR 5 HB3 0.01 0.06 -0.04 -0.04 2.98 2.97 1fh3A17 TYR 5 HD2 0.21 0.03 -0.16 -0.04 7.15 7.19 1fh3A17 TYR 5 HE2 0.20 -0.11 -0.08 -0.04 6.85 6.82 1fh3A17 ILE 6 H 0.09 0.62 0.05 -0.55 8.25 8.45 1fh3A17 ILE 6 HA -0.05 0.10 0.69 -0.75 4.18 4.16 1fh3A17 ILE 6 HB -0.04 -0.02 -0.20 -0.04 1.89 1.60 1fh3A17 ILE 6 HG12 0.07 0.29 -0.20 -0.04 1.49 1.61 1fh3A17 ILE 6 HG13 -0.02 0.00 -0.13 -0.04 1.21 1.02 1fh3A17 ILE 6 HG23 0.17 -0.03 -0.25 -0.04 0.93 0.77 1fh3A17 ILE 6 HD13 0.11 0.00 -0.13 -0.04 0.88 0.82 1fh3A17 ALA 7 H -0.07 0.20 -0.07 -0.55 8.40 7.92 1fh3A17 ALA 7 HA -0.14 -0.12 0.34 -0.75 4.34 3.66 1fh3A17 ALA 7 HB3 -0.17 0.05 -0.36 -0.04 1.41 0.89 1fh3A17 GLN 8 H -0.23 0.72 -0.13 -0.55 8.47 8.28 1fh3A17 GLN 8 HA -0.33 0.16 0.44 -0.75 4.36 3.88 1fh3A17 GLN 8 HB2 -0.27 -0.04 -0.18 -0.04 2.15 1.61 1fh3A17 GLN 8 HB3 -0.21 0.07 0.00 -0.04 2.02 1.84 1fh3A17 GLN 8 HG2 -0.99 0.04 -0.11 -0.04 2.40 1.29 1fh3A17 GLN 8 HG3 -0.57 -0.07 -0.62 -0.04 2.39 1.09 1fh3A17 GLN 8 HE21 -0.13 0.48 0.14 -0.04 6.97 7.43 1fh3A17 GLN 8 HE22 0.01 -0.07 0.01 -0.04 7.69 7.59 1fh3A17 PRO 9 HA -0.08 0.16 0.36 -0.51 4.44 4.37 1fh3A17 PRO 9 HB2 0.01 -0.01 0.02 -0.04 2.28 2.25 1fh3A17 PRO 9 HB3 -0.02 0.06 0.09 -0.04 2.02 2.11 1fh3A17 PRO 9 HG2 -0.02 0.05 0.07 -0.04 2.03 2.10 1fh3A17 PRO 9 HG3 -0.04 0.02 0.06 -0.04 2.03 2.03 1fh3A17 PRO 9 HD2 -0.06 0.09 0.17 -0.04 3.68 3.84 1fh3A17 PRO 9 HD3 -0.10 0.17 0.04 -0.04 3.65 3.72 1fh3A17 GLU 10 H -0.03 0.03 0.13 -0.55 8.60 8.18 1fh3A17 GLU 10 HA -0.02 0.02 0.35 -0.75 4.29 3.89 1fh3A17 GLU 10 HB2 0.02 -0.05 -0.01 -0.04 2.09 2.01 1fh3A17 GLU 10 HB3 -0.00 0.05 -0.06 -0.04 1.99 1.93 1fh3A17 GLU 10 HG2 0.04 0.00 -0.03 -0.04 2.34 2.31 1fh3A17 GLU 10 HG3 0.03 0.02 0.02 -0.04 2.34 2.36 1fh3A17 ASN 11 H -0.28 0.74 0.31 -0.55 8.53 8.76 1fh3A17 ASN 11 HA -0.11 0.31 0.55 -0.75 4.76 4.75 1fh3A17 ASN 11 HB2 -0.04 0.04 -0.02 -0.04 2.88 2.82 1fh3A17 ASN 11 HB3 -0.05 0.20 0.05 -0.04 2.79 2.94 1fh3A17 ASN 11 HD21 0.06 0.31 -0.30 -0.04 7.03 7.06 1fh3A17 ASN 11 HD22 0.22 0.35 -0.19 -0.04 7.74 8.08 1fh3A17 CYS 12 H -0.12 0.55 0.26 -0.55 8.50 8.64 1fh3A17 CYS 12 HA 0.02 -0.05 0.25 -0.75 4.58 4.05 1fh3A17 CYS 12 HB2 -0.22 0.03 -0.01 -0.04 2.97 2.72 1fh3A17 CYS 12 HB3 -0.10 0.04 0.29 -0.04 2.97 3.16 1fh3A17 VAL 13 H -0.10 0.69 0.34 -0.55 8.24 8.62 1fh3A17 VAL 13 HA -0.18 0.05 0.35 -0.75 4.13 3.60 1fh3A17 VAL 13 HB -0.23 0.09 0.14 -0.04 2.12 2.08 1fh3A17 VAL 13 HG13 -0.37 -0.02 -0.02 -0.04 0.97 0.51 1fh3A17 VAL 13 HG23 -0.19 -0.00 -0.08 -0.04 0.95 0.64 1fh3A17 TYR 14 H -0.00 0.20 0.23 -0.55 8.29 8.16 1fh3A17 TYR 14 HA -0.04 0.15 0.72 -0.75 4.56 4.63 1fh3A17 TYR 14 HB2 -0.03 0.12 0.04 -0.04 3.06 3.15 1fh3A17 TYR 14 HB3 -0.01 0.08 0.18 -0.04 2.98 3.19 1fh3A17 TYR 14 HD2 0.02 -0.04 -0.06 -0.04 7.15 7.03 1fh3A17 TYR 14 HE2 0.03 0.00 -0.07 -0.04 6.85 6.78 1fh3A17 HIS 15 H 0.16 0.51 0.19 -0.55 8.41 8.72 1fh3A17 HIS 15 HA -0.04 0.20 -0.04 -0.75 4.63 3.99 1fh3A17 HIS 15 HB2 -0.13 -0.04 -0.04 -0.04 3.26 3.01 1fh3A17 HIS 15 HB3 -0.21 -0.01 0.15 -0.04 3.20 3.09 1fh3A17 HIS 15 HD2 -0.08 -0.10 0.09 -0.04 6.97 6.84 1fh3A17 HIS 15 HE1 -0.02 -0.03 -0.03 -0.04 7.75 7.62 1fh3A17 CYS 16 H -0.10 0.66 0.26 -0.55 8.50 8.76 1fh3A17 CYS 16 HA -0.04 0.08 0.66 -0.75 4.58 4.53 1fh3A17 CYS 16 HB2 0.07 0.25 -0.11 -0.04 2.97 3.14 1fh3A17 CYS 16 HB3 0.06 -0.03 -0.05 -0.04 2.97 2.91 1fh3A17 PHE 17 H 0.23 0.61 0.17 -0.55 8.34 8.79 1fh3A17 PHE 17 HA 0.05 0.22 0.71 -0.75 4.62 4.85 1fh3A17 PHE 17 HB2 0.02 -0.16 0.01 -0.04 3.15 2.98 1fh3A17 PHE 17 HB3 0.02 0.10 0.02 -0.04 3.06 3.15 1fh3A17 PHE 17 HD2 0.01 -0.06 -0.03 -0.04 7.28 7.15 1fh3A17 PHE 17 HE2 -0.02 0.05 -0.11 -0.04 7.38 7.26 1fh3A17 PHE 17 HZ -0.00 0.06 -0.09 -0.04 7.32 7.25 1fh3A17 PRO 18 HA 0.11 0.04 0.34 -0.51 4.44 4.42 1fh3A17 PRO 18 HB2 0.08 0.02 0.21 -0.04 2.28 2.55 1fh3A17 PRO 18 HB3 0.07 0.05 0.08 -0.04 2.02 2.17 1fh3A17 PRO 18 HG2 0.08 0.06 0.08 -0.04 2.03 2.20 1fh3A17 PRO 18 HG3 0.09 0.05 0.02 -0.04 2.03 2.15 1fh3A17 PRO 18 HD2 0.11 0.13 0.18 -0.04 3.68 4.06 1fh3A17 PRO 18 HD3 0.08 0.16 -0.08 -0.04 3.65 3.77 1fh3A17 GLY 19 H 0.11 0.75 0.52 -0.55 8.43 9.26 1fh3A17 GLY 19 HA2 0.05 0.07 0.36 -0.51 4.01 3.98 1fh3A17 GLY 19 HA3 0.06 0.04 0.40 -0.51 4.01 4.01 1fh3A17 SER 20 H 0.03 0.14 0.18 -0.55 8.46 8.27 1fh3A17 SER 20 HA 0.06 0.19 0.74 -0.75 4.49 4.72 1fh3A17 SER 20 HB2 0.01 0.05 0.00 -0.04 3.95 3.97 1fh3A17 SER 20 HB3 0.01 0.08 0.07 -0.04 3.93 4.05 1fh3A17 SER 21 H 0.01 0.08 0.08 -0.55 8.46 8.09 1fh3A17 SER 21 HA -0.02 0.10 0.14 -0.75 4.49 3.96 1fh3A17 SER 21 HB2 -0.09 -0.05 0.13 -0.04 3.95 3.91 1fh3A17 SER 21 HB3 -0.06 0.10 0.04 -0.04 3.93 3.97 1fh3A17 GLY 22 H -0.06 0.14 0.08 -0.55 8.43 8.04 1fh3A17 GLY 22 HA2 -0.08 0.12 0.33 -0.51 4.01 3.86 1fh3A17 GLY 22 HA3 -0.15 0.07 0.31 -0.51 4.01 3.73 1fh3A17 CYS 23 H 0.18 0.12 -0.07 -0.55 8.50 8.17 1fh3A17 CYS 23 HA 0.00 0.09 0.48 -0.75 4.58 4.40 1fh3A17 CYS 23 HB2 0.12 -0.08 0.27 -0.04 2.97 3.23 1fh3A17 CYS 23 HB3 0.12 0.12 0.24 -0.04 2.97 3.41 1fh3A17 ASP 24 H 0.05 0.82 0.03 -0.55 8.40 8.74 1fh3A17 ASP 24 HA 0.03 0.05 0.33 -0.75 4.63 4.28 1fh3A17 ASP 24 HB2 0.02 -0.05 0.03 -0.04 2.71 2.67 1fh3A17 ASP 24 HB3 0.01 0.01 -0.09 -0.04 2.70 2.59 1fh3A17 THR 25 H -0.00 0.46 -0.24 -0.55 8.28 7.95 1fh3A17 THR 25 HA -0.01 0.02 0.39 -0.75 4.39 4.04 1fh3A17 THR 25 HB -0.03 0.10 0.14 -0.04 4.32 4.49 1fh3A17 THR 25 HG23 -0.02 -0.01 -0.03 -0.04 1.22 1.11 1fh3A17 LEU 26 H -0.05 0.55 -0.08 -0.55 8.37 8.24 1fh3A17 LEU 26 HA -0.04 0.01 0.37 -0.75 4.35 3.94 1fh3A17 LEU 26 HB2 -0.32 0.07 0.20 -0.04 1.64 1.54 1fh3A17 LEU 26 HB3 -0.58 -0.01 -0.00 -0.04 1.64 1.01 1fh3A17 LEU 26 HG -0.09 0.11 0.10 -0.04 1.64 1.72 1fh3A17 LEU 26 HD13 -0.41 -0.04 -0.08 -0.04 0.93 0.36 1fh3A17 LEU 26 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.77 1fh3A17 CYS 27 H -0.03 0.73 -0.02 -0.55 8.50 8.63 1fh3A17 CYS 27 HA 0.05 -0.00 0.37 -0.75 4.58 4.24 1fh3A17 CYS 27 HB2 0.03 -0.02 0.06 -0.04 2.97 3.01 1fh3A17 CYS 27 HB3 0.02 0.09 0.17 -0.04 2.97 3.20 1fh3A17 LYS 28 H 0.00 0.64 -0.13 -0.55 8.42 8.38 1fh3A17 LYS 28 HA 0.00 0.26 0.42 -0.75 4.32 4.24 1fh3A17 LYS 28 HB2 0.00 0.01 0.15 -0.04 1.87 1.99 1fh3A17 LYS 28 HB3 0.00 -0.06 0.07 -0.04 1.79 1.77 1fh3A17 LYS 28 HG2 0.00 0.25 -0.02 -0.04 1.46 1.65 1fh3A17 LYS 28 HG3 0.00 0.06 0.00 -0.04 1.46 1.49 1fh3A17 LYS 28 HD2 -0.00 -0.08 -0.09 -0.04 1.69 1.48 1fh3A17 LYS 28 HD3 -0.00 -0.07 -0.08 -0.04 1.68 1.48 1fh3A17 LYS 28 HE2 -0.00 -0.08 -0.02 -0.04 2.99 2.85 1fh3A17 LYS 28 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1fh3A17 GLU 29 H 0.01 0.54 -0.12 -0.55 8.60 8.49 1fh3A17 GLU 29 HA 0.01 0.04 0.46 -0.75 4.29 4.05 1fh3A17 GLU 29 HB2 0.02 -0.06 0.17 -0.04 2.09 2.18 1fh3A17 GLU 29 HB3 0.01 -0.03 0.11 -0.04 1.99 2.05 1fh3A17 GLU 29 HG2 0.02 0.13 0.16 -0.04 2.34 2.61 1fh3A17 GLU 29 HG3 0.06 0.02 -0.13 -0.04 2.34 2.24 1fh3A17 LYS 30 H 0.03 0.35 -0.61 -0.55 8.42 7.64 1fh3A17 LYS 30 HA 0.03 0.11 0.81 -0.75 4.32 4.51 1fh3A17 LYS 30 HB2 0.06 0.07 0.05 -0.04 1.87 2.00 1fh3A17 LYS 30 HB3 0.04 -0.08 0.12 -0.04 1.79 1.82 1fh3A17 LYS 30 HG2 0.14 0.22 -0.07 -0.04 1.46 1.71 1fh3A17 LYS 30 HG3 0.18 -0.06 -0.04 -0.04 1.46 1.49 1fh3A17 LYS 30 HD2 0.05 -0.05 0.02 -0.04 1.69 1.66 1fh3A17 LYS 30 HD3 0.06 0.13 -0.07 -0.04 1.68 1.76 1fh3A17 LYS 30 HE2 0.16 -0.00 -0.07 -0.04 2.99 3.04 1fh3A17 LYS 30 HE3 0.16 -0.03 -0.02 -0.04 2.99 3.06 1fh3A17 GLY 31 H 0.01 0.46 -0.18 -0.55 8.43 8.18 1fh3A17 GLY 31 HA2 0.00 0.06 0.31 -0.51 4.01 3.86 1fh3A17 GLY 31 HA3 -0.00 0.02 0.53 -0.51 4.01 4.06 1fh3A17 GLY 32 H 0.00 0.40 0.09 -0.55 8.43 8.38 1fh3A17 GLY 32 HA2 -0.03 0.20 0.68 -0.51 4.01 4.35 1fh3A17 GLY 32 HA3 -0.02 -0.09 0.18 -0.51 4.01 3.57 1fh3A17 THR 33 H -0.01 0.61 0.39 -0.55 8.28 8.72 1fh3A17 THR 33 HA -0.00 0.06 0.45 -0.75 4.39 4.15 1fh3A17 THR 33 HB 0.01 -0.04 0.12 -0.04 4.32 4.36 1fh3A17 THR 33 HG23 0.00 -0.05 0.07 -0.04 1.22 1.21 1fh3A17 SER 34 H 0.01 0.64 0.24 -0.55 8.46 8.81 1fh3A17 SER 34 HA -0.00 0.07 0.20 -0.75 4.49 4.00 1fh3A17 SER 34 HB2 0.05 -0.07 -0.04 -0.04 3.95 3.85 1fh3A17 SER 34 HB3 -0.01 -0.05 0.19 -0.04 3.93 4.01 1fh3A17 GLY 35 H -0.06 0.51 0.29 -0.55 8.43 8.62 1fh3A17 GLY 35 HA2 0.29 -0.08 0.39 -0.51 4.01 4.10 1fh3A17 GLY 35 HA3 0.10 0.14 0.35 -0.51 4.01 4.10 1fh3A17 HIS 36 H 0.35 0.81 0.32 -0.55 8.41 9.35 1fh3A17 HIS 36 HA 0.09 0.06 0.56 -0.75 4.63 4.58 1fh3A17 HIS 36 HB2 -0.11 -0.00 -0.09 -0.04 3.26 3.02 1fh3A17 HIS 36 HB3 -0.07 -0.00 0.21 -0.04 3.20 3.29 1fh3A17 HIS 36 HD2 -0.07 -0.03 0.05 -0.04 6.97 6.87 1fh3A17 HIS 36 HE1 0.08 -0.01 -0.10 -0.04 7.75 7.67 1fh3A17 CYS 37 H 0.18 0.64 0.36 -0.55 8.50 9.13 1fh3A17 CYS 37 HA 0.22 0.06 0.89 -0.75 4.58 4.99 1fh3A17 CYS 37 HB2 0.13 0.12 0.11 -0.04 2.97 3.29 1fh3A17 CYS 37 HB3 0.12 -0.04 0.08 -0.04 2.97 3.08 1fh3A17 GLY 38 H 0.22 0.65 0.27 -0.55 8.43 9.02 1fh3A17 GLY 38 HA2 0.18 0.06 0.36 -0.51 4.01 4.11 1fh3A17 GLY 38 HA3 0.38 0.07 0.23 -0.51 4.01 4.18 1fh3A17 PHE 39 H 0.40 0.67 0.24 -0.55 8.34 9.10 1fh3A17 PHE 39 HA -0.01 0.07 0.76 -0.75 4.62 4.69 1fh3A17 PHE 39 HB2 0.03 0.01 -0.19 -0.04 3.15 2.96 1fh3A17 PHE 39 HB3 0.02 -0.00 -0.05 -0.04 3.06 2.98 1fh3A17 PHE 39 HD2 -0.01 -0.03 -0.26 -0.04 7.28 6.94 1fh3A17 PHE 39 HE2 0.00 -0.01 -0.10 -0.04 7.38 7.23 1fh3A17 PHE 39 HZ 0.01 0.06 -0.05 -0.04 7.32 7.29 1fh3A17 LYS 40 H -0.43 0.84 0.17 -0.55 8.42 8.45 1fh3A17 LYS 40 HA -0.24 0.12 0.77 -0.75 4.32 4.22 1fh3A17 LYS 40 HB2 -1.30 -0.02 -0.03 -0.04 1.87 0.49 1fh3A17 LYS 40 HB3 -0.45 -0.02 0.10 -0.04 1.79 1.37 1fh3A17 LYS 40 HG2 -0.17 0.13 -0.20 -0.04 1.46 1.18 1fh3A17 LYS 40 HG3 -0.30 0.00 0.05 -0.04 1.46 1.17 1fh3A17 LYS 40 HD2 -0.25 -0.05 -0.02 -0.04 1.69 1.33 1fh3A17 LYS 40 HD3 -0.26 -0.00 -0.09 -0.04 1.68 1.29 1fh3A17 LYS 40 HE2 -0.01 0.04 -0.09 -0.04 2.99 2.89 1fh3A17 LYS 40 HE3 -0.03 0.03 -0.09 -0.04 2.99 2.86 1fh3A17 VAL 41 H 0.10 0.18 0.03 -0.55 8.24 8.00 1fh3A17 VAL 41 HA 0.28 0.03 0.38 -0.75 4.13 4.06 1fh3A17 VAL 41 HB 0.08 0.05 0.03 -0.04 2.12 2.24 1fh3A17 VAL 41 HG13 0.14 0.01 -0.02 -0.04 0.97 1.06 1fh3A17 VAL 41 HG23 0.13 0.01 -0.02 -0.04 0.95 1.03 1fh3A17 GLY 42 H 0.08 0.18 0.01 -0.55 8.43 8.15 1fh3A17 GLY 42 HA2 0.03 0.01 0.37 -0.51 4.01 3.91 1fh3A17 GLY 42 HA3 0.07 0.19 0.73 -0.51 4.01 4.49 1fh3A17 HIS 43 H 0.03 0.36 -0.12 -0.55 8.41 8.14 1fh3A17 HIS 43 HA -0.09 0.16 0.87 -0.75 4.63 4.82 1fh3A17 HIS 43 HB2 -0.21 0.04 0.11 -0.04 3.26 3.16 1fh3A17 HIS 43 HB3 -0.19 -0.00 -0.05 -0.04 3.20 2.91 1fh3A17 HIS 43 HD2 -0.08 -0.08 -0.34 -0.04 6.97 6.43 1fh3A17 HIS 43 HE1 -0.10 -0.10 -0.16 -0.04 7.75 7.35 1fh3A17 GLY 44 H -0.32 0.60 0.29 -0.55 8.43 8.45 1fh3A17 GLY 44 HA2 -0.70 -0.02 0.36 -0.51 4.01 3.13 1fh3A17 GLY 44 HA3 -0.36 0.13 0.39 -0.51 4.01 3.66 1fh3A17 LEU 45 H -0.52 0.15 0.17 -0.55 8.37 7.62 1fh3A17 LEU 45 HA -0.46 0.00 0.58 -0.75 4.35 3.72 1fh3A17 LEU 45 HB2 0.05 -0.02 0.16 -0.04 1.64 1.79 1fh3A17 LEU 45 HB3 -0.01 0.03 0.17 -0.04 1.64 1.79 1fh3A17 LEU 45 HG 0.01 0.04 -0.07 -0.04 1.64 1.58 1fh3A17 LEU 45 HD13 0.20 0.02 0.04 -0.04 0.93 1.15 1fh3A17 LEU 45 HD23 0.10 0.00 0.02 -0.04 0.89 0.97 1fh3A17 ALA 46 H -0.02 0.58 0.29 -0.55 8.40 8.69 1fh3A17 ALA 46 HA -0.11 0.18 0.55 -0.75 4.34 4.21 1fh3A17 ALA 46 HB3 -0.06 0.01 -0.15 -0.04 1.41 1.17 1fh3A17 CYS 47 H 0.15 0.49 0.27 -0.55 8.50 8.86 1fh3A17 CYS 47 HA 0.18 0.09 0.95 -0.75 4.58 5.05 1fh3A17 CYS 47 HB2 0.06 0.17 0.09 -0.04 2.97 3.25 1fh3A17 CYS 47 HB3 0.15 0.04 0.11 -0.04 2.97 3.23 1fh3A17 TRP 48 H 0.28 0.53 0.25 -0.55 7.97 8.48 1fh3A17 TRP 48 HA 0.02 0.10 1.05 -0.75 4.62 5.03 1fh3A17 TRP 48 HB2 -0.13 -0.02 -0.32 -0.04 3.23 2.72 1fh3A17 TRP 48 HB3 0.05 -0.12 -0.43 -0.04 3.23 2.68 1fh3A17 TRP 48 HD1 0.22 -0.18 -0.50 -0.04 7.22 6.72 1fh3A17 TRP 48 HE1 0.05 -0.04 -0.31 -0.04 10.20 9.85 1fh3A17 TRP 48 HE3 -1.64 -0.06 -0.21 -0.04 7.59 5.63 1fh3A17 TRP 48 HZ2 -0.12 -0.01 -0.09 -0.04 7.44 7.17 1fh3A17 TRP 48 HZ3 -0.63 -0.01 -0.15 -0.04 7.13 6.30 1fh3A17 TRP 48 HH2 -0.16 0.02 -0.13 -0.04 7.19 6.88 1fh3A17 CYS 49 H -0.98 0.86 0.34 -0.55 8.50 8.18 1fh3A17 CYS 49 HA -0.04 0.14 0.99 -0.75 4.58 4.92 1fh3A17 CYS 49 HB2 -0.23 -0.05 -0.15 -0.04 2.97 2.50 1fh3A17 CYS 49 HB3 -0.11 0.11 -0.11 -0.04 2.97 2.81 1fh3A17 ASN 50 H -0.00 0.86 0.22 -0.55 8.53 9.06 1fh3A17 ASN 50 HA -0.08 0.05 0.92 -0.75 4.76 4.89 1fh3A17 ASN 50 HB2 0.14 -0.05 -0.13 -0.04 2.88 2.80 1fh3A17 ASN 50 HB3 0.11 0.05 -0.08 -0.04 2.79 2.83 1fh3A17 ASN 50 HD21 0.20 0.03 -0.00 -0.04 7.03 7.21 1fh3A17 ASN 50 HD22 0.40 -0.01 -0.06 -0.04 7.74 8.02 1fh3A17 ALA 51 H -0.05 0.20 0.21 -0.55 8.40 8.23 1fh3A17 ALA 51 HA -0.03 0.20 0.42 -0.75 4.34 4.18 1fh3A17 ALA 51 HB3 -0.00 0.00 0.06 -0.04 1.41 1.43 1fh3A17 LEU 52 H -0.07 0.44 0.16 -0.55 8.37 8.35 1fh3A17 LEU 52 HA -0.04 0.46 0.77 -0.75 4.35 4.78 1fh3A17 LEU 52 HB2 -0.09 -0.13 -0.13 -0.04 1.64 1.25 1fh3A17 LEU 52 HB3 -0.05 0.17 -0.12 -0.04 1.64 1.59 1fh3A17 LEU 52 HG -0.09 -0.13 -0.31 -0.04 1.64 1.06 1fh3A17 LEU 52 HD13 -0.11 -0.03 -0.28 -0.04 0.93 0.47 1fh3A17 LEU 52 HD23 -0.03 0.06 -0.38 -0.04 0.89 0.50 1fh3A17 PRO 53 HA -0.02 0.13 0.61 -0.51 4.44 4.65 1fh3A17 PRO 53 HB2 -0.01 -0.08 0.09 -0.04 2.28 2.24 1fh3A17 PRO 53 HB3 -0.01 0.07 0.13 -0.04 2.02 2.16 1fh3A17 PRO 53 HG2 -0.01 -0.03 0.02 -0.04 2.03 1.97 1fh3A17 PRO 53 HG3 -0.01 0.07 0.09 -0.04 2.03 2.13 1fh3A17 PRO 53 HD2 -0.02 0.15 0.21 -0.04 3.68 3.97 1fh3A17 PRO 53 HD3 -0.02 0.38 0.25 -0.04 3.65 4.22 1fh3A17 ASP 54 H -0.02 0.18 0.14 -0.55 8.40 8.15 1fh3A17 ASP 54 HA -0.03 0.17 0.09 -0.75 4.63 4.10 1fh3A17 ASP 54 HB2 -0.02 -0.03 0.04 -0.04 2.71 2.67 1fh3A17 ASP 54 HB3 -0.02 0.02 0.10 -0.04 2.70 2.76 1fh3A17 ASN 55 H -0.02 0.04 -0.48 -0.55 8.53 7.53 1fh3A17 ASN 55 HA -0.01 0.12 0.56 -0.75 4.76 4.68 1fh3A17 ASN 55 HB2 -0.01 -0.00 0.09 -0.04 2.88 2.91 1fh3A17 ASN 55 HB3 -0.01 -0.04 0.02 -0.04 2.79 2.71 1fh3A17 ASN 55 HD21 -0.01 -0.02 -0.10 -0.04 7.03 6.86 1fh3A17 ASN 55 HD22 -0.01 0.03 -0.09 -0.04 7.74 7.63 1fh3A17 VAL 56 H -0.03 0.32 -0.34 -0.55 8.24 7.64 1fh3A17 VAL 56 HA -0.02 0.09 0.76 -0.75 4.13 4.20 1fh3A17 VAL 56 HB -0.04 -0.00 -0.09 -0.04 2.12 1.95 1fh3A17 VAL 56 HG13 -0.02 0.02 -0.09 -0.04 0.97 0.83 1fh3A17 VAL 56 HG23 -0.02 0.04 -0.05 -0.04 0.95 0.88 1fh3A17 GLY 57 H -0.04 0.15 0.08 -0.55 8.43 8.07 1fh3A17 GLY 57 HA2 -0.05 0.17 0.73 -0.51 4.01 4.35 1fh3A17 GLY 57 HA3 -0.05 0.04 0.23 -0.51 4.01 3.73 1fh3A17 ILE 58 H -0.06 0.19 -0.01 -0.55 8.25 7.81 1fh3A17 ILE 58 HA -0.09 -0.06 0.65 -0.75 4.18 3.92 1fh3A17 ILE 58 HB -0.09 0.17 0.21 -0.04 1.89 2.14 1fh3A17 ILE 58 HG12 -0.07 0.03 -0.06 -0.04 1.49 1.35 1fh3A17 ILE 58 HG13 -0.07 0.18 -0.04 -0.04 1.21 1.24 1fh3A17 ILE 58 HG23 -0.10 0.01 -0.44 -0.04 0.93 0.37 1fh3A17 ILE 58 HD13 -0.11 -0.03 -0.02 -0.04 0.88 0.68 1fh3A17 ILE 59 H -0.08 0.23 0.13 -0.55 8.25 7.98 1fh3A17 ILE 59 HA -0.20 0.10 0.60 -0.75 4.18 3.93 1fh3A17 ILE 59 HB -0.13 -0.04 -0.02 -0.04 1.89 1.66 1fh3A17 ILE 59 HG12 -0.02 0.08 0.07 -0.04 1.49 1.58 1fh3A17 ILE 59 HG13 -0.18 -0.06 -0.03 -0.04 1.21 0.89 1fh3A17 ILE 59 HG23 -0.61 0.10 -0.00 -0.04 0.93 0.38 1fh3A17 ILE 59 HD13 -0.16 0.02 -0.28 -0.04 0.88 0.42 1fh3A17 VAL 60 H -0.09 0.24 0.33 -0.55 8.24 8.17 1fh3A17 VAL 60 HA -0.02 0.15 0.69 -0.75 4.13 4.19 1fh3A17 VAL 60 HB -0.00 -0.04 -0.01 -0.04 2.12 2.03 1fh3A17 VAL 60 HG13 -0.00 0.00 -0.05 -0.04 0.97 0.89 1fh3A17 VAL 60 HG23 -0.04 0.07 -0.06 -0.04 0.95 0.88 1fh3A17 GLU 61 H 0.02 0.70 0.20 -0.55 8.60 8.98 1fh3A17 GLU 61 HA 0.10 0.07 0.17 -0.75 4.29 3.88 1fh3A17 GLU 61 HB2 0.13 0.12 -0.18 -0.04 2.09 2.12 1fh3A17 GLU 61 HB3 0.05 -0.01 -0.09 -0.04 1.99 1.90 1fh3A17 GLU 61 HG2 0.04 -0.12 0.11 -0.04 2.34 2.33 1fh3A17 GLU 61 HG3 0.09 0.11 0.08 -0.04 2.34 2.59 1fh3A17 GLY 62 H 0.02 0.17 0.20 -0.55 8.43 8.27 1fh3A17 GLY 62 HA2 0.01 0.01 0.37 -0.51 4.01 3.89 1fh3A17 GLY 62 HA3 0.01 0.13 0.76 -0.51 4.01 4.40 1fh3A17 GLU 63 H 0.00 0.68 0.31 -0.55 8.60 9.05 1fh3A17 GLU 63 HA -0.00 0.10 0.45 -0.75 4.29 4.08 1fh3A17 GLU 63 HB2 0.01 0.08 -0.64 -0.04 2.09 1.50 1fh3A17 GLU 63 HB3 0.04 0.01 -0.48 -0.04 1.99 1.51 1fh3A17 GLU 63 HG2 0.00 0.00 -0.05 -0.04 2.34 2.25 1fh3A17 GLU 63 HG3 0.00 0.11 0.11 -0.04 2.34 2.52 1fh3A17 LYS 64 H -0.01 0.85 0.21 -0.55 8.42 8.92 1fh3A17 LYS 64 HA -0.19 0.10 0.47 -0.75 4.32 3.94 1fh3A17 LYS 64 HB2 -0.13 0.05 0.13 -0.04 1.87 1.87 1fh3A17 LYS 64 HB3 -0.06 -0.04 -0.34 -0.04 1.79 1.31 1fh3A17 LYS 64 HG2 -0.07 -0.10 0.04 -0.04 1.46 1.30 1fh3A17 LYS 64 HG3 -0.05 -0.01 -0.03 -0.04 1.46 1.33 1fh3A17 LYS 64 HD2 -0.02 -0.04 -0.16 -0.04 1.69 1.44 1fh3A17 LYS 64 HD3 -0.01 0.11 -0.49 -0.04 1.68 1.25 1fh3A17 LYS 64 HE2 0.00 0.03 -0.03 -0.04 2.99 2.95 1fh3A17 LYS 64 HE3 -0.01 -0.06 -0.05 -0.04 2.99 2.83 1fh3A17 CYS 65 H -0.10 0.10 0.08 -0.55 8.50 8.03 1fh3A17 CYS 65 HA -0.05 0.01 0.05 -0.75 4.58 3.84 1fh3A17 CYS 65 HB2 -0.03 -0.03 0.13 -0.04 2.97 3.00 1fh3A17 CYS 65 HB3 -0.03 -0.01 0.15 -0.04 2.97 3.04 1fh3A17 HIS 66 H -0.35 0.72 0.21 -0.55 8.41 8.45 1fh3A17 HIS 66 HA -0.02 -0.11 0.46 -0.75 4.63 4.21 1fh3A17 HIS 66 HB2 -0.01 0.14 0.19 -0.04 3.26 3.53 1fh3A17 HIS 66 HB3 -0.01 -0.11 0.25 -0.04 3.20 3.29 1fh3A17 HIS 66 HD2 -0.02 -0.02 -0.07 -0.04 6.97 6.81 1fh3A17 HIS 66 HE1 -0.04 0.32 0.22 -0.04 7.75 8.21 1fh3A17 SER 67 H 0.13 0.12 0.08 -0.55 8.46 8.24 1fh3A17 SER 67 HA 0.03 0.15 0.32 -0.75 4.49 4.23 1fh3A17 SER 67 HB2 0.03 0.01 0.09 -0.04 3.95 4.03 1fh3A17 SER 67 HB3 0.02 0.03 0.06 -0.04 3.93 3.99